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BDBM50207589

E3L048506
Internal ID: BDB048506
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB048506/BDB048506.sdf
Basic Properties
Compound ID
E3L048506
Internal ID
BDB048506
Molecular formula
C21H16O8
Molecular weight
396.351000
Exact mass
396.084517
XLogP
2.7491
TPSA
149.2000
HBA / HBD
6 / 4
Rotatable bonds
8
Heavy atoms / rings
29 / 2
Activity summary
IC50 unknown 21000.00000000 nM
1 activity record(s) imported
InChIKey
MENRDGNKGYPNCK-UHFFFAOYSA-N
SMILES
O=C(C=Cc1ccc(O)c(C(=O)O)c1)CC(=O)C=Cc1ccc(O)c(C(=O)O)c1
Aliases
BDBM50207589 (preferred) 5-[7-(3-Carboxy-4-hydroxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-hydroxybenzoic acid (source_name) BDBM50207589 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q09472 EP300;P300
Histone acetyltransferase p300		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50207589 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50207589 Open - 10.1021/jm060943s PMID: 17348637
PubChem CID73310536 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(C=Cc1ccc(O)c(C(=O)O)c1)CC(=O)C=Cc1ccc(O)c(C(=O)O)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048506/BDB048506.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048506/BDB048506.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048506/BDB048506.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048506/BDB048506.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048506/BDB048506.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50207589 IC50 21000 nM Low DOI: 10.1021/jm060943s
PMID: 17348637 		1